(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H19ClN2O2 — CID 99993018

About (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99993018) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 99993018
• Molecular Formula: C19H19ClN2O2
• Molecular Weight: 342.83 g/mol
• Exact Mass: 342.11
• IUPAC Name: (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(Cc1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C19H19ClN2O2/c20-16-6-4-13(5-7-16)9-19(24)21-10-14-8-15(12-21)17-2-1-3-18(23)22(17)11-14/h1-7,14-15H,8-12H2/t14-,15+/m0/s1
• InChIKey: JBQOEXPOWCLIGW-LSDHHAIUSA-N
• XLogP: 2.69
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.83
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99993018) is (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(Cc1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JBQOEXPOWCLIGW-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c20-16-6-4-13(5-7-16)9-19(24)21-10-14-8-15(12-21)17-2-1-3-18(23)22(17)11-14/h1-7,14-15H,8-12H2/t14-,15+/m0/s1.

What are the key properties of (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 342.83 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99993018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).